CID 7172355

1-methyl-3,4-dinitro-1h-pyrazole

Structural Information

Molecular Formula
C4H4N4O4
SMILES
CN1C=C(C(=N1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C4H4N4O4/c1-6-2-3(7(9)10)4(5-6)8(11)12/h2H,1H3
InChIKey
VDTOUIPOAUVOLP-UHFFFAOYSA-N
Compound name
1-methyl-3,4-dinitropyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

172.02325 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.03053 131.8
[M+Na]+ 195.01247 140.0
[M-H]- 171.01597 134.0
[M+NH4]+ 190.05707 149.1
[M+K]+ 210.98641 131.7
[M+H-H2O]+ 155.02051 134.1
[M+HCOO]- 217.02145 157.5
[M+CH3COO]- 231.03710 168.2
[M+Na-2H]- 192.99792 141.9
[M]+ 172.02270 129.0
[M]- 172.02380 129.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe